4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C22H28N4O4 — CID 155752229

IUPAC4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCC3CC4(CNC4)C3)c2C1=O
InChIInChI=1S/C22H28N4O4/c1-23-18(28)6-5-15(11-27)26-20(29)16-3-2-4-17(19(16)21(26)30)25-8-7-14-9-22(10-14)12-24-13-22/h2-4,11,14-15,24-25H,5-10,12-13H2,1H3,(H,23,28)
InChIKeyGCZLSEVHDRAMHR-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.18
Rot. Bonds9

About 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 155752229) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID155752229
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCC3CC4(CNC4)C3)c2C1=O
InChIInChI=1S/C22H28N4O4/c1-23-18(28)6-5-15(11-27)26-20(29)16-3-2-4-17(19(16)21(26)30)25-8-7-14-9-22(10-14)12-24-13-22/h2-4,11,14-15,24-25H,5-10,12-13H2,1H3,(H,23,28)
InChIKeyGCZLSEVHDRAMHR-UHFFFAOYSA-N
XLogP1.18
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 154689661
4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 170978871
N-methyl-4-(4-methyl-1,3-dioxoisoindol-2-yl)-5-oxopentanamide;1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propane
CID 154659354
1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide
CID 170703843
tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
CID 170701570
2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal
CID 142612079
N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689
N-[2-cyclohexyl-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;4-[6-hydroxy-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171838295
N'-[2-(5-amino-1,5-dioxopentan-2-yl)-1,3-dioxoisoindol-4-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanediamide
CID 176669476

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 155752229) is 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2cccc(NCCC3CC4(CNC4)C3)c2C1=O.
What is the InChIKey of 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is GCZLSEVHDRAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-23-18(28)6-5-15(11-27)26-20(29)16-3-2-4-17(19(16)21(26)30)25-8-7-14-9-22(10-14)12-24-13-22/h2-4,11,14-15,24-25H,5-10,12-13H2,1H3,(H,23,28).
What are the key properties of 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 412.49 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 155752229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).